MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00083319

Type: Neutral
Formula: C₁₅H₁₂ClNO

SMILES:

Clc1ccc(cc1)C1NC(=O)Cc2c1cccc2

InChI:

InChI=1/C15H12ClNO/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h1-8,15H,9H2,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9015 kcal/mol

Physical Properties
Molecular Weight: 257.72 g/mol	logS: -4.21707	SlogP: 3.19717	Reactive groups: 0

Topological Properties
Globularity: 0.229645	Sterimol/B1: 3.07243	Sterimol/B2: 3.32992	Sterimol/B3: 4.58205
Sterimol/B4: 6.90151	Sterimol/L: 12.6221

Surface and Volume Properties
Accessible surface: 452.258	Positive charged surface: 213.566	Negative charged surface: 238.691	Volume: 239.25
Hydrophobic surface: 381.758	Hydrophilic surface: 70.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.